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ACROSORGANICS-ZINC02558232

 MMsINC code: MMs00014258
Type: Neutral
Formula: C6H11ClO3
SMILES:   ClCC(O)CC(OCC)=O
InChI:   InChI=1/C6H11ClO3/c1-2-10-6(9)3-5(8)4-7/h5,8H,2-4H2,1H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.3368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.604 g/mol  logS: -0.77058  SlogP: 0.5393  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.067218  Sterimol/B1: 2.57073  Sterimol/B2: 2.71405  Sterimol/B3: 2.91219
  Sterimol/B4: 3.61207  Sterimol/L: 13.2066 
 
 Surface and Volume Properties
  Accessible surface: 365.933  Positive charged surface: 224.78  Negative charged surface: 141.153  Volume: 151.375
  Hydrophobic surface: 197.441  Hydrophilic surface: 168.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.